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IBS-ZINC05024761

 MMsINC code: MMs01912815
Type: Neutral
Formula: C12H19N3O4
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=C(NCCCO)CC
InChI:   InChI=1/C12H19N3O4/c1-4-8(13-6-5-7-16)9-10(17)14(2)12(19)15(3)11(9)18/h13,16H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=13.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -0.87207  SlogP: -0.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376646  Sterimol/B1: 2.11607  Sterimol/B2: 2.53704  Sterimol/B3: 3.53336
  Sterimol/B4: 7.98842  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 495.202  Positive charged surface: 389.399  Negative charged surface: 105.803  Volume: 251.125
  Hydrophobic surface: 333.931  Hydrophilic surface: 161.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.